Information card for entry 7229773

Structure parameters

• Formula: C20 H22 I2 N2 Ni O4
• Calculated formula: C20 H22 I2 N2 Ni O4
• SMILES: c1c(ccc[n]1[Ni]12(OC(=CC(=[O]1)C)C)([n]1cc(ccc1)I)OC(=CC(=[O]2)C)C)I
• Title of publication: Testing the limits of halogen bonding in coordination chemistry
• Authors of publication: Borovina, Mladen; Kodrin, Ivan; Đaković, Marijana
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 5
• Pages of publication: 539
• a: 8.0225 ± 0.0002 Å
• b: 9.6265 ± 0.0002 Å
• c: 15.4896 ± 0.0003 Å
• α: 90°
• β: 96.406 ± 0.002°
• γ: 90°
• Cell volume: 1188.77 ± 0.05 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No